Electronic excitations of the green fluorescent protein chromophore in its protonation states: SAC/SAC-CI study. - Abhijit K. Das; Jun-Ya Hasegawa; Tomoo Miyahara; Masahiro Ehara; Hiroshi Nakatsuji (J. Comput. Chem., 2003)

On the reversible O2 binding of the Fe-porphyrin complex. - Hiroyuki Nakashima; Jun-Ya Hasegawa; Hiroshi Nakatsuji (J. Comput. Chem., 2006)

On the O2 binding of Fe-porphyrin, Fe-porphycene, and Fe-corrphycene complexes. - Hiroyuki Nakashima; Jun-Ya Hasegawa; Hiroshi Nakatsuji (J. Comput. Chem., 2006)

Excited states of GFP chromophore and active site studied by the SAC-CI method: Effect of protein-environment and mutations. - Jun-Ya Hasegawa; Kazuhiro Fujimoto; Ben Swerts; Tomoo Miyahara; Hiroshi Nakatsuji (J. Comput. Chem., 2007)

A multicore QM/MM approach for the geometry optimization of chromophore aggregate in protein. - Yasuomi Kiyota; Jun-Ya Hasegawa; Kazuhiro Fujimoto; Ben Swerts; Hiroshi Nakatsuji (J. Comput. Chem., 2009)

Constraint structure optimization to a specific minimum using ionization energy. - Iori Harada; Akira Nakayama; Jun-Ya Hasegawa (J. Comput. Chem., 2019)

Spin-inversion mechanisms in O2 binding to a model heme complex revisited by density function theory calculations. - Kohei Saito; Yuya Watabe; Takashi Fujihara; Toshiyuki Takayanagi; Jun-Ya Hasegawa (J. Comput. Chem., 2020)

Cover Image. - Kohei Saito; Yuya Watabe; Takaaki Miyazaki; Toshiyuki Takayanagi; Jun-Ya Hasegawa (J. Comput. Chem., 2020)

Spin-inversion mechanisms in O2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations. - Kohei Saito; Yuya Watabe; Takaaki Miyazaki; Toshiyuki Takayanagi; Jun-Ya Hasegawa (J. Comput. Chem., 2020)

OpenMechanochem: A Python module for mechanochemical simulations. - Danjo De Chavez; Jun-Ya Hasegawa (SoftwareX, 2021)